REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n07_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSTVSTLYGE VEPSLLEIAK QIKLLICDVD GVFSDGLIYX GNQGEELKTF DATA SEQUENCE HTRDGYGVKA LXNAGIEIAI ITGRRSQIVE NRXKALGISL IYQGQDDKVQ DATA SEQUENCE AYYDICQKLA IAPEQTGYIG DDLIDWPVXE KVALRVCVAD GHPLLAQRAN DATA SEQUENCE YVTHIKGGHG AVREVCDLIL QARNELDVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 S N 1.413 117.125 115.700 0.021 0.000 2.701 3 S HA 0.271 4.741 4.470 0.001 0.000 0.242 3 S C 0.659 175.274 174.600 0.025 0.000 1.025 3 S CA 0.337 58.549 58.200 0.021 0.000 1.016 3 S CB -0.109 63.104 63.200 0.020 0.000 0.977 3 S HN 1.195 nan 8.310 nan 0.000 0.546 4 T N 0.588 115.159 114.554 0.028 0.000 2.868 4 T HA 0.635 4.985 4.350 0.001 0.000 0.292 4 T C -0.071 174.647 174.700 0.030 0.000 1.028 4 T CA -0.526 61.595 62.100 0.035 0.000 1.059 4 T CB 1.186 70.081 68.868 0.044 0.000 0.991 4 T HN 0.067 nan 8.240 nan 0.000 0.531 5 V N 2.259 122.193 119.914 0.033 0.000 2.459 5 V HA 0.401 4.521 4.120 0.001 0.000 0.295 5 V C 0.422 176.531 176.094 0.026 0.000 1.029 5 V CA -0.924 61.391 62.300 0.025 0.000 0.874 5 V CB 1.836 33.670 31.823 0.020 0.000 0.985 5 V HN 1.130 nan 8.190 nan 0.000 0.438 6 S N 3.218 118.925 115.700 0.011 0.000 2.564 6 S HA 0.445 4.915 4.470 0.001 0.000 0.278 6 S C 0.461 175.053 174.600 -0.013 0.000 1.333 6 S CA -0.317 57.879 58.200 -0.005 0.000 1.048 6 S CB 0.978 64.159 63.200 -0.032 0.000 0.900 6 S HN 1.017 nan 8.310 nan 0.000 0.505 7 T N -0.403 114.149 114.554 -0.003 0.000 2.804 7 T HA 0.511 4.862 4.350 0.001 0.000 0.272 7 T C 0.997 175.652 174.700 -0.075 0.000 0.986 7 T CA -0.988 61.117 62.100 0.008 0.000 0.999 7 T CB 0.186 69.127 68.868 0.122 0.000 1.307 7 T HN 0.317 nan 8.240 nan 0.000 0.586 8 L N -0.594 120.567 121.223 -0.103 0.000 2.465 8 L HA 0.100 4.441 4.340 0.001 0.000 0.224 8 L C 1.277 177.817 176.870 -0.549 0.000 1.145 8 L CA 1.041 55.656 54.840 -0.376 0.000 0.834 8 L CB -0.471 41.266 42.059 -0.537 0.000 0.944 8 L HN 0.675 nan 8.230 nan 0.000 0.451 9 Y N -1.355 118.871 120.300 -0.124 0.000 2.426 9 Y HA 0.438 4.988 4.550 0.001 0.000 0.249 9 Y C 1.228 176.770 175.900 -0.596 0.000 1.103 9 Y CA 0.126 58.061 58.100 -0.274 0.000 1.256 9 Y CB 0.975 39.361 38.460 -0.124 0.000 1.208 9 Y HN 0.045 nan 8.280 nan 0.000 0.519 10 G N -0.448 108.241 108.800 -0.184 0.000 2.455 10 G HA2 0.185 4.146 3.960 0.001 0.000 0.223 10 G HA3 0.185 4.146 3.960 0.001 0.000 0.223 10 G C -1.705 173.217 174.900 0.038 0.000 1.226 10 G CA -0.918 44.100 45.100 -0.137 0.000 0.948 10 G HN -0.205 nan 8.290 nan 0.000 0.478 11 E N -0.028 120.241 120.200 0.115 0.000 2.212 11 E HA 0.627 4.977 4.350 0.001 0.000 0.268 11 E C -0.300 176.395 176.600 0.159 0.000 0.902 11 E CA -0.632 55.832 56.400 0.107 0.000 0.779 11 E CB 2.371 32.117 29.700 0.077 0.000 1.172 11 E HN 1.267 nan 8.360 nan 0.000 0.409 12 V N -1.222 118.768 119.914 0.126 0.000 3.130 12 V HA 0.522 4.642 4.120 0.001 0.000 0.310 12 V C -0.146 175.995 176.094 0.079 0.000 1.158 12 V CA -1.091 61.288 62.300 0.132 0.000 1.029 12 V CB 2.255 34.159 31.823 0.135 0.000 1.057 12 V HN 0.377 nan 8.190 nan 0.000 0.436 13 E N 2.487 122.731 120.200 0.073 0.000 2.373 13 E HA 0.278 4.628 4.350 0.001 0.000 0.267 13 E C -1.915 174.707 176.600 0.036 0.000 1.032 13 E CA -1.989 54.441 56.400 0.050 0.000 0.889 13 E CB 1.473 31.202 29.700 0.048 0.000 0.984 13 E HN 0.572 nan 8.360 nan 0.000 0.425 14 P HA -0.197 nan 4.420 nan 0.000 0.218 14 P C 1.394 178.704 177.300 0.016 0.000 1.148 14 P CA 1.637 64.749 63.100 0.019 0.000 0.822 14 P CB 0.128 31.838 31.700 0.017 0.000 0.784 15 S N -0.477 115.236 115.700 0.021 0.000 2.387 15 S HA -0.220 4.251 4.470 0.001 0.000 0.230 15 S C 1.899 176.509 174.600 0.017 0.000 1.035 15 S CA 1.447 59.659 58.200 0.020 0.000 1.014 15 S CB -1.697 61.518 63.200 0.026 0.000 0.836 15 S HN 0.064 nan 8.310 nan 0.000 0.466 16 L N 1.002 122.237 121.223 0.020 0.000 2.056 16 L HA 0.206 4.546 4.340 0.001 0.000 0.207 16 L C 2.397 179.252 176.870 -0.025 0.000 1.078 16 L CA 1.366 56.209 54.840 0.005 0.000 0.749 16 L CB -0.446 41.623 42.059 0.018 0.000 0.901 16 L HN 0.338 nan 8.230 nan 0.000 0.433 17 L N -0.836 120.375 121.223 -0.020 0.000 2.083 17 L HA -0.208 4.133 4.340 0.001 0.000 0.209 17 L C 2.473 179.333 176.870 -0.016 0.000 1.083 17 L CA 1.288 56.112 54.840 -0.027 0.000 0.752 17 L CB -0.490 41.560 42.059 -0.014 0.000 0.899 17 L HN 0.356 nan 8.230 nan 0.000 0.433 18 E N 0.294 120.491 120.200 -0.005 0.000 2.085 18 E HA -0.239 4.111 4.350 0.001 0.000 0.194 18 E C 2.236 178.835 176.600 -0.001 0.000 0.994 18 E CA 1.320 57.720 56.400 0.000 0.000 0.801 18 E CB -0.076 29.628 29.700 0.006 0.000 0.743 18 E HN 0.460 nan 8.360 nan 0.000 0.453 19 I N 0.895 121.464 120.570 -0.001 0.000 2.142 19 I HA -0.281 3.890 4.170 0.001 0.000 0.240 19 I C 2.532 178.644 176.117 -0.008 0.000 1.078 19 I CA 1.072 62.372 61.300 0.000 0.000 1.343 19 I CB -0.318 37.686 38.000 0.006 0.000 1.046 19 I HN 0.092 nan 8.210 nan 0.000 0.405 20 A N 0.568 123.373 122.820 -0.026 0.000 1.940 20 A HA -0.278 4.042 4.320 0.001 0.000 0.219 20 A C 2.366 179.937 177.584 -0.022 0.000 1.176 20 A CA 1.966 53.981 52.037 -0.038 0.000 0.631 20 A CB -0.603 18.352 19.000 -0.076 0.000 0.814 20 A HN 0.388 nan 8.150 nan 0.000 0.446 21 K N -0.187 120.204 120.400 -0.015 0.000 2.103 21 K HA -0.245 4.075 4.320 0.001 0.000 0.207 21 K C 1.592 178.191 176.600 -0.001 0.000 1.048 21 K CA 1.865 58.148 56.287 -0.007 0.000 0.930 21 K CB -0.100 32.397 32.500 -0.003 0.000 0.716 21 K HN 0.699 nan 8.250 nan 0.000 0.444 22 Q N 0.241 120.041 119.800 0.001 0.000 2.188 22 Q HA 0.214 4.554 4.340 0.001 0.000 0.212 22 Q C -0.283 175.723 176.000 0.010 0.000 0.846 22 Q CA -0.274 55.533 55.803 0.006 0.000 0.989 22 Q CB 0.342 29.084 28.738 0.008 0.000 1.114 22 Q HN 0.048 nan 8.270 nan 0.000 0.488 23 I N 1.593 122.167 120.570 0.008 0.000 2.618 23 I HA 0.009 4.179 4.170 0.001 0.000 0.284 23 I C 0.530 176.657 176.117 0.017 0.000 1.146 23 I CA 0.307 61.615 61.300 0.015 0.000 1.425 23 I CB 1.042 39.048 38.000 0.010 0.000 1.383 23 I HN 0.269 nan 8.210 nan 0.000 0.562 24 K N 4.439 124.854 120.400 0.024 0.000 2.412 24 K HA 0.281 4.601 4.320 0.001 0.000 0.202 24 K C -0.639 175.979 176.600 0.031 0.000 1.102 24 K CA -0.022 56.279 56.287 0.024 0.000 1.027 24 K CB 0.506 33.020 32.500 0.023 0.000 0.931 24 K HN 0.403 nan 8.250 nan 0.000 0.557 25 L N 0.894 122.142 121.223 0.042 0.000 2.470 25 L HA 0.545 4.885 4.340 0.001 0.000 0.268 25 L C -2.125 174.778 176.870 0.055 0.000 0.964 25 L CA -1.052 53.820 54.840 0.053 0.000 0.839 25 L CB 1.727 43.830 42.059 0.073 0.000 1.276 25 L HN -0.077 nan 8.230 nan 0.000 0.403 26 L N 6.233 127.483 121.223 0.046 0.000 2.343 26 L HA 0.669 5.009 4.340 0.001 0.000 0.278 26 L C -1.190 175.689 176.870 0.015 0.000 0.996 26 L CA -0.082 54.776 54.840 0.031 0.000 0.831 26 L CB 1.311 43.383 42.059 0.022 0.000 1.232 26 L HN 0.575 nan 8.230 nan 0.000 0.413 27 I N 4.406 124.957 120.570 -0.033 0.000 2.377 27 I HA 0.440 4.610 4.170 0.001 0.000 0.293 27 I C -0.708 175.161 176.117 -0.412 0.000 0.987 27 I CA -0.469 60.747 61.300 -0.140 0.000 1.185 27 I CB 1.440 39.402 38.000 -0.064 0.000 1.341 27 I HN 0.528 nan 8.210 nan 0.000 0.455 28 C N 3.943 123.080 119.300 -0.271 0.000 2.455 28 C HA 0.345 4.805 4.460 0.001 0.000 0.320 28 C C 0.176 175.063 174.990 -0.172 0.000 1.226 28 C CA -0.615 58.265 59.018 -0.230 0.000 1.569 28 C CB 1.355 29.212 27.740 0.194 0.000 2.200 28 C HN 0.715 nan 8.230 nan 0.000 0.491 29 D N 0.853 121.152 120.400 -0.168 0.000 2.361 29 D HA 0.264 4.904 4.640 0.001 0.000 0.239 29 D C 0.711 177.130 176.300 0.199 0.000 1.200 29 D CA -0.025 54.019 54.000 0.073 0.000 0.915 29 D CB 0.967 41.860 40.800 0.154 0.000 1.170 29 D HN 0.226 nan 8.370 nan 0.000 0.444 30 V N 0.708 120.734 119.914 0.188 0.000 2.602 30 V HA 0.048 4.169 4.120 0.001 0.000 0.235 30 V C 0.315 176.505 176.094 0.160 0.000 1.087 30 V CA 0.596 63.036 62.300 0.233 0.000 1.117 30 V CB -0.317 31.596 31.823 0.149 0.000 0.820 30 V HN 0.586 nan 8.190 nan 0.000 0.490 31 D N 0.948 121.406 120.400 0.095 0.000 2.371 31 D HA 0.374 5.015 4.640 0.001 0.000 0.256 31 D C 1.089 177.421 176.300 0.054 0.000 1.193 31 D CA 1.336 55.364 54.000 0.048 0.000 0.881 31 D CB 1.122 41.945 40.800 0.039 0.000 1.143 31 D HN 0.550 nan 8.370 nan 0.000 0.473 32 G N 1.279 110.099 108.800 0.033 0.000 2.195 32 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 32 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 32 G C 0.788 175.707 174.900 0.032 0.000 0.984 32 G CA 0.284 45.405 45.100 0.034 0.000 0.633 32 G HN 0.474 nan 8.290 nan 0.000 0.525 33 V N -0.908 119.033 119.914 0.045 0.000 3.097 33 V HA 0.401 4.521 4.120 0.001 0.000 0.223 33 V C 1.900 177.967 176.094 -0.046 0.000 1.199 33 V CA 1.380 63.680 62.300 0.001 0.000 1.260 33 V CB -0.621 31.219 31.823 0.029 0.000 1.155 33 V HN 0.130 nan 8.190 nan 0.000 0.509 34 F N 1.870 121.830 119.950 0.017 0.000 2.259 34 F HA 0.057 4.584 4.527 0.000 0.000 0.298 34 F C 1.630 177.363 175.800 -0.111 0.000 1.088 34 F CA 1.071 59.102 58.000 0.052 0.000 1.358 34 F CB -0.002 39.123 39.000 0.208 0.000 1.040 34 F HN 0.264 nan 8.300 nan 0.000 0.505 35 S N -0.611 115.072 115.700 -0.028 0.000 2.747 35 S HA 0.218 4.688 4.470 0.001 0.000 0.300 35 S C 0.334 174.880 174.600 -0.091 0.000 1.121 35 S CA -0.388 57.703 58.200 -0.181 0.000 0.995 35 S CB 1.395 64.444 63.200 -0.251 0.000 1.113 35 S HN 0.204 nan 8.310 nan 0.000 0.547 36 D N -0.946 119.402 120.400 -0.086 0.000 2.338 36 D HA 0.208 4.848 4.640 0.001 0.000 0.239 36 D C 1.387 177.699 176.300 0.020 0.000 1.095 36 D CA 0.573 54.568 54.000 -0.008 0.000 0.888 36 D CB -0.869 39.960 40.800 0.048 0.000 0.899 36 D HN 1.228 nan 8.370 nan 0.000 0.525 37 G N -0.292 108.508 108.800 0.000 0.000 2.179 37 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 37 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 37 G C 0.105 174.997 174.900 -0.013 0.000 0.977 37 G CA 0.351 45.454 45.100 0.004 0.000 0.641 37 G HN 0.434 nan 8.290 nan 0.000 0.533 38 L N 1.130 122.340 121.223 -0.021 0.000 2.357 38 L HA 0.596 4.937 4.340 0.001 0.000 0.273 38 L C 0.381 177.219 176.870 -0.053 0.000 1.080 38 L CA -1.065 53.717 54.840 -0.097 0.000 0.803 38 L CB 1.097 43.017 42.059 -0.231 0.000 1.174 38 L HN -0.050 nan 8.230 nan 0.000 0.443 39 I N 2.191 122.701 120.570 -0.100 0.000 2.382 39 I HA 0.303 4.473 4.170 0.001 0.000 0.286 39 I C -0.147 175.923 176.117 -0.078 0.000 1.002 39 I CA -0.544 60.753 61.300 -0.004 0.000 1.135 39 I CB 0.986 38.986 38.000 -0.001 0.000 1.288 39 I HN 0.394 nan 8.210 nan 0.000 0.448 43 N N -0.500 118.215 118.700 0.026 0.000 2.459 43 N HA -0.035 4.705 4.740 0.001 0.000 0.181 43 N C 1.405 176.925 175.510 0.018 0.000 1.046 43 N CA 0.714 53.776 53.050 0.020 0.000 0.904 43 N CB 0.323 38.820 38.487 0.017 0.000 0.964 43 N HN 0.381 nan 8.380 nan 0.000 0.444 44 Q N -0.542 119.270 119.800 0.019 0.000 2.222 44 Q HA 0.271 4.612 4.340 0.001 0.000 0.206 44 Q C 0.769 176.779 176.000 0.018 0.000 0.877 44 Q CA -0.145 55.668 55.803 0.017 0.000 0.958 44 Q CB 0.023 28.770 28.738 0.015 0.000 1.075 44 Q HN 0.314 nan 8.270 nan 0.000 0.483 45 G N 1.268 110.081 108.800 0.021 0.000 2.153 45 G HA2 -0.302 3.659 3.960 0.001 0.000 0.252 45 G HA3 -0.302 3.659 3.960 0.001 0.000 0.252 45 G C -0.285 174.631 174.900 0.027 0.000 0.994 45 G CA 0.299 45.413 45.100 0.023 0.000 0.698 45 G HN 0.387 nan 8.290 nan 0.000 0.521 46 E N 0.300 120.519 120.200 0.031 0.000 2.415 46 E HA 0.496 4.846 4.350 0.001 0.000 0.262 46 E C 0.409 177.039 176.600 0.049 0.000 1.038 46 E CA 0.405 56.826 56.400 0.035 0.000 0.921 46 E CB 0.807 30.528 29.700 0.035 0.000 0.950 46 E HN 0.541 nan 8.360 nan 0.000 0.438 47 E N 2.106 122.338 120.200 0.053 0.000 2.292 47 E HA 0.420 4.771 4.350 0.001 0.000 0.272 47 E C -1.416 175.228 176.600 0.073 0.000 0.881 47 E CA -0.550 55.894 56.400 0.074 0.000 0.754 47 E CB 0.887 30.625 29.700 0.065 0.000 1.201 47 E HN 0.386 nan 8.360 nan 0.000 0.425 48 L N 2.831 124.118 121.223 0.107 0.000 2.323 48 L HA 0.666 5.007 4.340 0.001 0.000 0.265 48 L C -0.385 176.540 176.870 0.092 0.000 1.012 48 L CA -1.012 53.847 54.840 0.032 0.000 0.820 48 L CB 2.096 44.064 42.059 -0.151 0.000 1.334 48 L HN 0.429 nan 8.230 nan 0.000 0.427 49 K N 0.447 120.858 120.400 0.017 0.000 2.502 49 K HA 0.536 4.856 4.320 0.001 0.000 0.257 49 K C -1.072 175.435 176.600 -0.156 0.000 0.938 49 K CA -0.487 55.789 56.287 -0.018 0.000 0.819 49 K CB 2.471 34.937 32.500 -0.056 0.000 1.333 49 K HN 0.767 nan 8.250 nan 0.000 0.434 50 T N -0.437 113.985 114.554 -0.221 0.000 2.907 50 T HA 0.624 4.974 4.350 0.001 0.000 0.284 50 T C -0.406 174.012 174.700 -0.469 0.000 1.004 50 T CA -0.510 61.463 62.100 -0.211 0.000 1.063 50 T CB 0.436 69.245 68.868 -0.098 0.000 0.992 50 T HN 0.266 nan 8.240 nan 0.000 0.483 51 F N 0.274 120.244 119.950 0.033 0.000 2.577 51 F HA 0.406 4.933 4.527 0.000 0.000 0.318 51 F C 0.470 176.318 175.800 0.080 0.000 1.065 51 F CA -1.134 56.922 58.000 0.094 0.000 0.929 51 F CB 1.887 40.941 39.000 0.090 0.000 1.237 51 F HN 0.687 nan 8.300 nan 0.000 0.468 52 H N 0.707 119.911 119.070 0.222 0.000 2.473 52 H HA 0.101 4.657 4.556 0.000 0.000 0.327 52 H C 0.919 176.337 175.328 0.151 0.000 1.105 52 H CA 0.333 56.453 56.048 0.120 0.000 1.280 52 H CB 2.172 31.969 29.762 0.058 0.000 1.450 52 H HN 0.807 nan 8.280 nan 0.000 0.492 53 T N 3.337 117.695 114.554 -0.327 0.000 2.881 53 T HA -0.086 4.265 4.350 0.001 0.000 0.270 53 T C 1.582 176.324 174.700 0.071 0.000 1.068 53 T CA 1.216 63.253 62.100 -0.105 0.000 1.131 53 T CB 0.106 68.875 68.868 -0.166 0.000 0.871 53 T HN 0.635 nan 8.240 nan 0.000 0.479 54 R N 0.171 120.818 120.500 0.245 0.000 2.317 54 R HA 0.114 4.454 4.340 0.001 0.000 0.208 54 R C 1.509 177.986 176.300 0.295 0.000 0.914 54 R CA 0.457 56.728 56.100 0.284 0.000 1.060 54 R CB 0.100 30.584 30.300 0.306 0.000 1.015 54 R HN 0.387 nan 8.270 nan 0.000 0.498 55 D N 0.288 120.875 120.400 0.311 0.000 2.149 55 D HA -0.055 4.585 4.640 0.001 0.000 0.201 55 D C 1.905 178.348 176.300 0.239 0.000 0.972 55 D CA 1.173 55.314 54.000 0.235 0.000 0.835 55 D CB -0.225 40.711 40.800 0.227 0.000 0.966 55 D HN 0.297 nan 8.370 nan 0.000 0.476 56 G N 0.076 109.016 108.800 0.234 0.000 2.440 56 G HA2 -0.333 3.627 3.960 0.001 0.000 0.218 56 G HA3 -0.333 3.627 3.960 0.001 0.000 0.218 56 G C 1.602 176.599 174.900 0.162 0.000 1.154 56 G CA 0.815 46.021 45.100 0.177 0.000 0.767 56 G HN 0.326 nan 8.290 nan 0.000 0.552 57 Y N 2.001 122.349 120.300 0.081 0.000 2.207 57 Y HA -0.043 4.507 4.550 0.000 0.000 0.287 57 Y C 2.660 178.598 175.900 0.065 0.000 1.156 57 Y CA 1.642 59.781 58.100 0.065 0.000 1.182 57 Y CB -0.463 38.036 38.460 0.064 0.000 0.979 57 Y HN 0.105 nan 8.280 nan 0.000 0.521 58 G N -0.581 108.356 108.800 0.228 0.000 2.394 58 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 58 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 58 G C 1.660 176.574 174.900 0.024 0.000 1.165 58 G CA 1.180 46.359 45.100 0.130 0.000 0.784 58 G HN 0.354 nan 8.290 nan 0.000 0.535 59 V N 0.841 120.795 119.914 0.066 0.000 2.295 59 V HA -0.134 3.986 4.120 0.001 0.000 0.246 59 V C 2.702 178.796 176.094 0.000 0.000 1.049 59 V CA 2.196 64.535 62.300 0.065 0.000 1.024 59 V CB -0.387 31.529 31.823 0.154 0.000 0.648 59 V HN 0.269 nan 8.190 nan 0.000 0.447 60 K N 0.690 121.067 120.400 -0.038 0.000 2.097 60 K HA -0.095 4.226 4.320 0.001 0.000 0.206 60 K C 2.110 178.626 176.600 -0.141 0.000 1.049 60 K CA 1.564 57.799 56.287 -0.086 0.000 0.933 60 K CB -0.724 31.716 32.500 -0.101 0.000 0.717 60 K HN 0.434 nan 8.250 nan 0.000 0.442 61 A N 0.244 122.923 122.820 -0.236 0.000 1.902 61 A HA -0.052 4.268 4.320 0.001 0.000 0.217 61 A C 0.813 178.334 177.584 -0.105 0.000 1.181 61 A CA 0.790 52.686 52.037 -0.235 0.000 0.623 61 A CB -0.452 18.354 19.000 -0.322 0.000 0.818 61 A HN 0.192 nan 8.150 nan 0.000 0.443 65 A N 0.768 123.572 122.820 -0.026 0.000 2.238 65 A HA 0.541 4.861 4.320 0.001 0.000 0.208 65 A C 1.559 179.138 177.584 -0.008 0.000 1.177 65 A CA 1.329 53.357 52.037 -0.015 0.000 0.804 65 A CB -0.574 18.418 19.000 -0.014 0.000 0.823 65 A HN 0.578 nan 8.150 nan 0.000 0.482 66 G N -0.984 107.811 108.800 -0.008 0.000 2.176 66 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 66 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 66 G C 0.134 175.036 174.900 0.003 0.000 0.979 66 G CA 0.215 45.314 45.100 -0.002 0.000 0.641 66 G HN 0.474 nan 8.290 nan 0.000 0.530 67 I N 1.698 122.269 120.570 0.003 0.000 2.441 67 I HA 0.257 4.427 4.170 0.001 0.000 0.287 67 I C 0.544 176.670 176.117 0.015 0.000 1.049 67 I CA -0.503 60.804 61.300 0.010 0.000 1.381 67 I CB 0.768 38.774 38.000 0.010 0.000 1.409 67 I HN 0.030 nan 8.210 nan 0.000 0.523 68 E N 6.341 126.555 120.200 0.023 0.000 2.343 68 E HA 0.399 4.750 4.350 0.001 0.000 0.269 68 E C -0.522 176.101 176.600 0.039 0.000 1.047 68 E CA -0.368 56.049 56.400 0.029 0.000 0.874 68 E CB 1.896 31.616 29.700 0.033 0.000 1.033 68 E HN 0.306 nan 8.360 nan 0.000 0.409 69 I N 1.163 121.759 120.570 0.043 0.000 2.465 69 I HA 0.516 4.686 4.170 0.001 0.000 0.291 69 I C -0.108 176.047 176.117 0.064 0.000 1.014 69 I CA -0.757 60.577 61.300 0.056 0.000 1.093 69 I CB 1.324 39.362 38.000 0.063 0.000 1.267 69 I HN 0.408 nan 8.210 nan 0.000 0.431 70 A N 7.029 129.893 122.820 0.073 0.000 2.498 70 A HA 0.894 5.214 4.320 0.001 0.000 0.298 70 A C -1.193 176.441 177.584 0.084 0.000 1.075 70 A CA -0.496 51.603 52.037 0.104 0.000 0.714 70 A CB 2.116 21.192 19.000 0.125 0.000 1.299 70 A HN 0.476 nan 8.150 nan 0.000 0.407 71 I N 1.710 122.355 120.570 0.125 0.000 2.466 71 I HA 0.450 4.620 4.170 0.001 0.000 0.289 71 I C -0.891 175.321 176.117 0.158 0.000 1.026 71 I CA -0.327 61.029 61.300 0.093 0.000 1.078 71 I CB 1.308 39.330 38.000 0.038 0.000 1.249 71 I HN 0.523 nan 8.210 nan 0.000 0.429 72 I N 4.543 125.177 120.570 0.107 0.000 2.439 72 I HA 0.374 4.545 4.170 0.001 0.000 0.285 72 I C -0.087 176.112 176.117 0.137 0.000 1.021 72 I CA -0.290 61.099 61.300 0.147 0.000 1.091 72 I CB 2.265 40.341 38.000 0.127 0.000 1.242 72 I HN 0.482 nan 8.210 nan 0.000 0.439 73 T N 2.736 117.370 114.554 0.133 0.000 2.906 73 T HA 0.529 4.879 4.350 0.001 0.000 0.295 73 T C 0.840 175.599 174.700 0.098 0.000 1.061 73 T CA -0.220 61.947 62.100 0.111 0.000 1.000 73 T CB 1.857 70.784 68.868 0.097 0.000 1.103 73 T HN 0.727 nan 8.240 nan 0.000 0.486 74 G N 2.290 111.139 108.800 0.082 0.000 2.603 74 G HA2 0.158 4.118 3.960 0.001 0.000 0.214 74 G HA3 0.158 4.118 3.960 0.001 0.000 0.214 74 G C 0.704 175.637 174.900 0.056 0.000 1.140 74 G CA 0.016 45.156 45.100 0.066 0.000 0.800 74 G HN 0.602 nan 8.290 nan 0.000 0.533 75 R N -0.437 120.096 120.500 0.057 0.000 2.553 75 R HA 0.641 4.982 4.340 0.001 0.000 0.263 75 R C -0.449 175.881 176.300 0.049 0.000 1.066 75 R CA -0.616 55.513 56.100 0.048 0.000 1.135 75 R CB 1.002 31.330 30.300 0.047 0.000 1.148 75 R HN 0.028 nan 8.270 nan 0.000 0.558 76 R N 0.434 120.959 120.500 0.042 0.000 2.575 76 R HA 0.322 4.663 4.340 0.001 0.000 0.293 76 R C -1.618 174.704 176.300 0.035 0.000 0.983 76 R CA -0.287 55.836 56.100 0.037 0.000 0.887 76 R CB 1.571 31.888 30.300 0.029 0.000 1.184 76 R HN 0.872 nan 8.270 nan 0.000 0.445 77 S N 1.957 117.679 115.700 0.035 0.000 2.547 77 S HA 0.072 4.543 4.470 0.001 0.000 0.270 77 S C 0.110 174.725 174.600 0.025 0.000 1.150 77 S CA -0.912 57.310 58.200 0.036 0.000 0.850 77 S CB 1.846 65.080 63.200 0.056 0.000 1.118 77 S HN 0.635 nan 8.310 nan 0.000 0.461 78 Q N 1.209 121.021 119.800 0.019 0.000 2.167 78 Q HA 0.068 4.409 4.340 0.001 0.000 0.202 78 Q C 1.475 177.480 176.000 0.009 0.000 0.970 78 Q CA 1.927 57.734 55.803 0.006 0.000 0.855 78 Q CB -0.746 27.993 28.738 0.003 0.000 0.911 78 Q HN 0.840 nan 8.270 nan 0.000 0.438 79 I N -0.938 119.656 120.570 0.040 0.000 2.113 79 I HA -0.344 3.826 4.170 0.001 0.000 0.242 79 I C 2.023 178.171 176.117 0.051 0.000 1.064 79 I CA 1.318 62.661 61.300 0.072 0.000 1.320 79 I CB -0.467 37.622 38.000 0.149 0.000 1.028 79 I HN 0.069 nan 8.210 nan 0.000 0.406 80 V N 0.485 120.443 119.914 0.074 0.000 2.427 80 V HA -0.267 3.854 4.120 0.001 0.000 0.248 80 V C 2.498 178.552 176.094 -0.066 0.000 1.051 80 V CA 2.102 64.424 62.300 0.036 0.000 1.048 80 V CB -0.589 31.275 31.823 0.068 0.000 0.666 80 V HN 0.467 nan 8.190 nan 0.000 0.456 81 E N 0.971 121.142 120.200 -0.048 0.000 2.077 81 E HA -0.224 4.127 4.350 0.001 0.000 0.193 81 E C 1.954 178.496 176.600 -0.097 0.000 0.989 81 E CA 1.837 58.195 56.400 -0.070 0.000 0.800 81 E CB -0.284 29.386 29.700 -0.051 0.000 0.746 81 E HN 0.578 nan 8.360 nan 0.000 0.452 82 N N 0.473 119.117 118.700 -0.094 0.000 2.106 82 N HA -0.116 4.624 4.740 0.001 0.000 0.188 82 N C 1.026 176.427 175.510 -0.182 0.000 1.029 82 N CA 0.680 53.663 53.050 -0.112 0.000 0.848 82 N CB -0.369 38.066 38.487 -0.085 0.000 1.007 82 N HN 0.069 nan 8.380 nan 0.000 0.423 86 A N 1.428 124.177 122.820 -0.118 0.000 2.070 86 A HA 0.027 4.348 4.320 0.001 0.000 0.220 86 A C 1.836 179.370 177.584 -0.084 0.000 1.159 86 A CA 1.130 53.107 52.037 -0.101 0.000 0.656 86 A CB -0.486 18.441 19.000 -0.123 0.000 0.800 86 A HN 0.176 nan 8.150 nan 0.000 0.453 87 L N -1.487 119.679 121.223 -0.095 0.000 2.592 87 L HA 0.216 4.556 4.340 0.001 0.000 0.227 87 L C 1.623 178.465 176.870 -0.047 0.000 1.127 87 L CA 0.488 55.291 54.840 -0.062 0.000 0.884 87 L CB -0.104 41.918 42.059 -0.062 0.000 1.065 87 L HN 0.538 nan 8.230 nan 0.000 0.457 88 G N 1.021 109.790 108.800 -0.053 0.000 2.143 88 G HA2 -0.283 3.677 3.960 0.001 0.000 0.248 88 G HA3 -0.283 3.677 3.960 0.001 0.000 0.248 88 G C 0.224 175.102 174.900 -0.037 0.000 0.991 88 G CA -0.166 44.910 45.100 -0.041 0.000 0.689 88 G HN 0.296 nan 8.290 nan 0.000 0.522 89 I N 1.513 122.055 120.570 -0.047 0.000 2.441 89 I HA 0.333 4.503 4.170 0.001 0.000 0.287 89 I C 1.621 177.711 176.117 -0.044 0.000 1.049 89 I CA 0.446 61.724 61.300 -0.038 0.000 1.381 89 I CB 1.530 39.501 38.000 -0.049 0.000 1.409 89 I HN 0.247 nan 8.210 nan 0.000 0.523 90 S N 5.837 121.520 115.700 -0.029 0.000 2.524 90 S HA 0.260 4.730 4.470 0.001 0.000 0.222 90 S C 0.527 175.095 174.600 -0.052 0.000 1.040 90 S CA -0.313 57.861 58.200 -0.042 0.000 0.915 90 S CB 0.040 63.220 63.200 -0.033 0.000 0.831 90 S HN 0.495 nan 8.310 nan 0.000 0.492 91 L N 2.937 124.159 121.223 -0.002 0.000 2.358 91 L HA 0.509 4.850 4.340 0.001 0.000 0.274 91 L C -1.109 175.800 176.870 0.064 0.000 1.136 91 L CA -0.156 54.715 54.840 0.051 0.000 0.970 91 L CB 0.132 42.309 42.059 0.195 0.000 1.314 91 L HN 0.278 nan 8.230 nan 0.000 0.427 92 I N 2.042 122.536 120.570 -0.127 0.000 2.382 92 I HA 0.249 4.419 4.170 0.001 0.000 0.285 92 I C -0.916 175.077 176.117 -0.208 0.000 1.007 92 I CA -0.510 60.747 61.300 -0.072 0.000 1.142 92 I CB 1.019 38.964 38.000 -0.091 0.000 1.289 92 I HN 0.249 nan 8.210 nan 0.000 0.453 93 Y N 5.368 125.673 120.300 0.010 0.000 2.356 93 Y HA 0.454 5.004 4.550 0.000 0.000 0.334 93 Y C 0.232 176.147 175.900 0.025 0.000 0.958 93 Y CA -0.532 57.580 58.100 0.021 0.000 1.196 93 Y CB 1.094 39.575 38.460 0.036 0.000 1.137 93 Y HN 0.488 nan 8.280 nan 0.000 0.485 94 Q N 0.652 120.517 119.800 0.108 0.000 2.306 94 Q HA 0.534 4.874 4.340 0.001 0.000 0.269 94 Q C 0.586 176.635 176.000 0.082 0.000 1.053 94 Q CA -0.649 55.205 55.803 0.084 0.000 0.879 94 Q CB 2.082 30.846 28.738 0.042 0.000 1.344 94 Q HN 0.934 nan 8.270 nan 0.000 0.464 95 G N 1.533 110.374 108.800 0.068 0.000 2.283 95 G HA2 -0.234 3.727 3.960 0.001 0.000 0.280 95 G HA3 -0.234 3.727 3.960 0.001 0.000 0.280 95 G C -0.273 174.667 174.900 0.068 0.000 1.029 95 G CA 0.120 45.255 45.100 0.058 0.000 0.840 95 G HN 0.347 nan 8.290 nan 0.000 0.505 96 Q N 0.230 120.080 119.800 0.083 0.000 2.377 96 Q HA 0.277 4.618 4.340 0.001 0.000 0.249 96 Q C 0.667 176.702 176.000 0.057 0.000 1.005 96 Q CA -0.391 55.461 55.803 0.080 0.000 0.912 96 Q CB 1.212 30.010 28.738 0.101 0.000 1.223 96 Q HN 0.340 nan 8.270 nan 0.000 0.459 97 D N 1.170 121.596 120.400 0.045 0.000 2.117 97 D HA -0.124 4.517 4.640 0.001 0.000 0.198 97 D C 0.173 176.487 176.300 0.023 0.000 0.982 97 D CA 1.337 55.356 54.000 0.032 0.000 0.828 97 D CB 0.310 41.126 40.800 0.027 0.000 0.967 97 D HN 0.483 nan 8.370 nan 0.000 0.464 98 D N -0.209 120.203 120.400 0.021 0.000 2.453 98 D HA 0.134 4.774 4.640 0.001 0.000 0.238 98 D C 0.425 176.720 176.300 -0.008 0.000 1.088 98 D CA -0.452 53.549 54.000 0.002 0.000 0.854 98 D CB 0.974 41.775 40.800 0.003 0.000 1.076 98 D HN -0.252 nan 8.370 nan 0.000 0.533 99 K N 2.158 122.545 120.400 -0.023 0.000 2.366 99 K HA -0.005 4.316 4.320 0.001 0.000 0.198 99 K C 1.584 178.133 176.600 -0.086 0.000 1.044 99 K CA 0.288 56.560 56.287 -0.025 0.000 0.973 99 K CB 0.303 32.807 32.500 0.006 0.000 0.767 99 K HN 0.323 nan 8.250 nan 0.000 0.475 100 V N 1.802 121.630 119.914 -0.143 0.000 2.343 100 V HA -0.257 3.864 4.120 0.001 0.000 0.247 100 V C 2.301 178.217 176.094 -0.297 0.000 1.051 100 V CA 1.640 63.772 62.300 -0.280 0.000 1.036 100 V CB -0.363 31.277 31.823 -0.304 0.000 0.654 100 V HN 0.326 nan 8.190 nan 0.000 0.451 101 Q N 0.117 119.853 119.800 -0.106 0.000 2.084 101 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 101 Q C 2.443 178.416 176.000 -0.045 0.000 0.978 101 Q CA 2.022 57.828 55.803 0.004 0.000 0.844 101 Q CB -0.958 27.810 28.738 0.051 0.000 0.898 101 Q HN 0.639 nan 8.270 nan 0.000 0.426 102 A N 0.199 122.947 122.820 -0.121 0.000 1.902 102 A HA -0.219 4.101 4.320 0.001 0.000 0.217 102 A C 2.043 179.385 177.584 -0.404 0.000 1.181 102 A CA 1.533 53.345 52.037 -0.374 0.000 0.623 102 A CB -0.886 17.870 19.000 -0.406 0.000 0.818 102 A HN 0.428 nan 8.150 nan 0.000 0.443 103 Y N -0.694 119.414 120.300 -0.321 0.000 2.145 103 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 103 Y C 2.139 177.968 175.900 -0.119 0.000 1.145 103 Y CA 1.778 59.726 58.100 -0.253 0.000 1.148 103 Y CB -0.664 37.623 38.460 -0.290 0.000 0.981 103 Y HN 0.359 nan 8.280 nan 0.000 0.507 104 Y N 0.545 120.650 120.300 -0.324 0.000 2.207 104 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 104 Y C 2.435 178.171 175.900 -0.272 0.000 1.156 104 Y CA 1.545 59.449 58.100 -0.327 0.000 1.182 104 Y CB -1.223 37.166 38.460 -0.117 0.000 0.979 104 Y HN 0.318 nan 8.280 nan 0.000 0.521 105 D N -0.293 120.076 120.400 -0.052 0.000 2.117 105 D HA -0.130 4.511 4.640 0.001 0.000 0.198 105 D C 2.077 178.347 176.300 -0.050 0.000 0.982 105 D CA 0.996 54.983 54.000 -0.021 0.000 0.828 105 D CB -0.265 40.568 40.800 0.055 0.000 0.967 105 D HN 0.281 nan 8.370 nan 0.000 0.464 106 I N -0.223 120.246 120.570 -0.170 0.000 2.226 106 I HA -0.276 3.894 4.170 0.001 0.000 0.245 106 I C 2.479 178.518 176.117 -0.130 0.000 1.100 106 I CA 0.601 61.835 61.300 -0.110 0.000 1.374 106 I CB -0.237 37.679 38.000 -0.141 0.000 1.057 106 I HN 0.254 nan 8.210 nan 0.000 0.413 107 C N 0.455 119.592 119.300 -0.271 0.000 2.448 107 C HA -0.090 4.371 4.460 0.001 0.000 0.280 107 C C 2.839 177.763 174.990 -0.111 0.000 1.398 107 C CA 0.686 59.569 59.018 -0.226 0.000 1.774 107 C CB -0.972 26.540 27.740 -0.380 0.000 1.888 107 C HN 0.466 nan 8.230 nan 0.000 0.519 108 Q N 0.525 120.274 119.800 -0.085 0.000 2.020 108 Q HA -0.131 4.210 4.340 0.001 0.000 0.198 108 Q C 2.307 178.294 176.000 -0.023 0.000 0.974 108 Q CA 1.376 57.152 55.803 -0.045 0.000 0.829 108 Q CB -0.261 28.460 28.738 -0.028 0.000 0.894 108 Q HN 0.673 nan 8.270 nan 0.000 0.433 109 K N 0.286 120.683 120.400 -0.005 0.000 2.032 109 K HA -0.096 4.224 4.320 0.001 0.000 0.209 109 K C 2.129 178.732 176.600 0.006 0.000 1.048 109 K CA 1.090 57.385 56.287 0.013 0.000 0.927 109 K CB -0.031 32.496 32.500 0.045 0.000 0.712 109 K HN 0.152 nan 8.250 nan 0.000 0.441 110 L N -0.712 120.511 121.223 0.001 0.000 2.463 110 L HA 0.196 4.537 4.340 0.001 0.000 0.219 110 L C 0.864 177.733 176.870 -0.001 0.000 1.088 110 L CA 0.171 55.014 54.840 0.005 0.000 0.849 110 L CB -0.001 42.066 42.059 0.013 0.000 1.012 110 L HN 0.179 nan 8.230 nan 0.000 0.468 111 A N 1.026 123.838 122.820 -0.013 0.000 2.832 111 A HA -0.221 4.100 4.320 0.001 0.000 0.280 111 A C 0.223 177.806 177.584 -0.001 0.000 1.464 111 A CA 0.650 52.680 52.037 -0.012 0.000 0.804 111 A CB -2.540 16.455 19.000 -0.008 0.000 1.020 111 A HN 0.370 nan 8.150 nan 0.000 0.563 112 I N 0.034 120.607 120.570 0.004 0.000 2.353 112 I HA 0.522 4.693 4.170 0.001 0.000 0.293 112 I C 0.935 177.075 176.117 0.037 0.000 0.992 112 I CA 0.090 61.404 61.300 0.023 0.000 1.268 112 I CB 1.688 39.708 38.000 0.034 0.000 1.387 112 I HN 0.534 nan 8.210 nan 0.000 0.478 113 A N 7.989 130.836 122.820 0.044 0.000 2.304 113 A HA 0.452 4.772 4.320 0.001 0.000 0.271 113 A C -1.781 175.859 177.584 0.094 0.000 1.091 113 A CA -1.259 50.814 52.037 0.060 0.000 0.812 113 A CB -0.047 18.978 19.000 0.041 0.000 1.056 113 A HN 0.548 nan 8.150 nan 0.000 0.489 114 P HA -0.109 nan 4.420 nan 0.000 0.220 114 P C 0.675 178.013 177.300 0.063 0.000 1.148 114 P CA 1.261 64.437 63.100 0.127 0.000 0.803 114 P CB 0.173 31.941 31.700 0.112 0.000 0.782 115 E N -0.659 119.571 120.200 0.049 0.000 2.265 115 E HA -0.161 4.189 4.350 0.001 0.000 0.196 115 E C 1.226 177.845 176.600 0.032 0.000 0.996 115 E CA 1.031 57.450 56.400 0.032 0.000 0.832 115 E CB -0.577 29.139 29.700 0.027 0.000 0.756 115 E HN 0.315 nan 8.360 nan 0.000 0.491 116 Q N -0.505 119.320 119.800 0.042 0.000 2.189 116 Q HA 0.224 4.565 4.340 0.001 0.000 0.221 116 Q C -0.842 175.187 176.000 0.049 0.000 0.848 116 Q CA 0.112 55.938 55.803 0.038 0.000 1.007 116 Q CB 1.375 30.133 28.738 0.034 0.000 1.116 116 Q HN -0.041 nan 8.270 nan 0.000 0.481 117 T N -0.533 114.057 114.554 0.059 0.000 2.863 117 T HA 0.773 5.124 4.350 0.001 0.000 0.285 117 T C -0.036 174.701 174.700 0.061 0.000 1.009 117 T CA -0.694 61.452 62.100 0.078 0.000 0.989 117 T CB 1.753 70.702 68.868 0.134 0.000 1.004 117 T HN 0.242 nan 8.240 nan 0.000 0.455 118 G N 0.630 109.471 108.800 0.069 0.000 2.498 118 G HA2 0.655 4.616 3.960 0.001 0.000 0.312 118 G HA3 0.655 4.616 3.960 0.001 0.000 0.312 118 G C -2.182 172.794 174.900 0.126 0.000 1.230 118 G CA -0.569 44.578 45.100 0.077 0.000 0.968 118 G HN 0.590 nan 8.290 nan 0.000 0.481 119 Y N 0.478 120.773 120.300 -0.007 0.000 2.433 119 Y HA 0.612 5.163 4.550 0.000 0.000 0.337 119 Y C -0.812 175.103 175.900 0.024 0.000 1.026 119 Y CA -1.228 56.870 58.100 -0.003 0.000 1.037 119 Y CB 1.746 40.168 38.460 -0.063 0.000 1.245 119 Y HN 0.450 nan 8.280 nan 0.000 0.443 120 I N 6.135 126.701 120.570 -0.007 0.000 2.330 120 I HA 0.668 4.839 4.170 0.001 0.000 0.289 120 I C 0.392 176.607 176.117 0.162 0.000 1.001 120 I CA -0.428 60.927 61.300 0.091 0.000 1.193 120 I CB 1.216 39.196 38.000 -0.034 0.000 1.345 120 I HN 0.772 nan 8.210 nan 0.000 0.461 121 G N 3.651 112.649 108.800 0.329 0.000 2.816 121 G HA2 0.476 4.437 3.960 0.001 0.000 0.288 121 G HA3 0.476 4.437 3.960 0.001 0.000 0.288 121 G C -0.374 174.631 174.900 0.175 0.000 1.334 121 G CA -0.320 44.979 45.100 0.332 0.000 0.978 121 G HN 0.650 nan 8.290 nan 0.000 0.493 122 D N -1.696 118.794 120.400 0.150 0.000 2.516 122 D HA 0.153 4.793 4.640 0.001 0.000 0.241 122 D C -0.635 175.727 176.300 0.104 0.000 1.246 122 D CA 0.073 54.134 54.000 0.101 0.000 0.808 122 D CB 1.141 41.987 40.800 0.077 0.000 1.147 122 D HN 0.239 nan 8.370 nan 0.000 0.527 123 D N -0.290 120.170 120.400 0.101 0.000 2.626 123 D HA 0.315 4.955 4.640 0.001 0.000 0.278 123 D C 1.211 177.531 176.300 0.033 0.000 1.211 123 D CA -0.647 53.387 54.000 0.057 0.000 0.903 123 D CB 1.601 42.418 40.800 0.028 0.000 1.408 123 D HN -0.168 nan 8.370 nan 0.000 0.454 124 L N 0.902 122.097 121.223 -0.047 0.000 2.201 124 L HA -0.045 4.295 4.340 0.001 0.000 0.212 124 L C 2.254 179.144 176.870 0.034 0.000 1.105 124 L CA 0.568 55.394 54.840 -0.024 0.000 0.775 124 L CB -0.255 41.736 42.059 -0.112 0.000 0.913 124 L HN 0.446 nan 8.230 nan 0.000 0.440 125 I N 0.196 120.772 120.570 0.012 0.000 2.700 125 I HA -0.272 3.899 4.170 0.001 0.000 0.261 125 I C 1.797 177.913 176.117 -0.002 0.000 1.219 125 I CA 1.506 62.813 61.300 0.012 0.000 1.463 125 I CB -0.328 37.682 38.000 0.017 0.000 1.092 125 I HN 0.215 nan 8.210 nan 0.000 0.452 126 D N -0.789 119.621 120.400 0.017 0.000 2.289 126 D HA -0.182 4.459 4.640 0.001 0.000 0.207 126 D C 1.775 177.931 176.300 -0.239 0.000 0.966 126 D CA 0.493 54.434 54.000 -0.098 0.000 0.868 126 D CB -0.349 40.493 40.800 0.070 0.000 0.943 126 D HN 0.580 nan 8.370 nan 0.000 0.514 127 W N 2.092 123.254 121.300 -0.231 0.000 2.363 127 W HA -0.096 4.564 4.660 0.000 0.000 0.296 127 W C -1.233 175.133 176.519 -0.255 0.000 1.212 127 W CA 0.768 57.979 57.345 -0.225 0.000 1.260 127 W CB -0.798 28.581 29.460 -0.135 0.000 1.131 127 W HN 0.014 nan 8.180 nan 0.000 0.530 128 P HA -0.135 nan 4.420 nan 0.000 0.219 128 P C 0.848 177.804 177.300 -0.572 0.000 1.146 128 P CA 1.253 64.095 63.100 -0.431 0.000 0.808 128 P CB -0.089 31.477 31.700 -0.223 0.000 0.779 132 K N 0.989 121.060 120.400 -0.547 0.000 2.365 132 K HA 0.101 4.421 4.320 0.001 0.000 0.197 132 K C 0.957 177.407 176.600 -0.250 0.000 1.042 132 K CA 0.959 57.034 56.287 -0.353 0.000 0.987 132 K CB 1.117 33.377 32.500 -0.401 0.000 0.779 132 K HN 0.127 nan 8.250 nan 0.000 0.484 133 V N -3.830 115.917 119.914 -0.278 0.000 3.177 133 V HA 0.584 4.705 4.120 0.001 0.000 0.319 133 V C 0.863 176.912 176.094 -0.075 0.000 1.125 133 V CA -0.516 61.700 62.300 -0.140 0.000 1.029 133 V CB 1.561 33.311 31.823 -0.122 0.000 1.119 133 V HN -0.063 nan 8.190 nan 0.000 0.452 134 A N 1.077 123.886 122.820 -0.018 0.000 1.903 134 A HA 0.334 4.654 4.320 0.001 0.000 0.213 134 A C 0.974 178.571 177.584 0.022 0.000 1.185 134 A CA 1.178 53.217 52.037 0.004 0.000 0.628 134 A CB -0.389 18.620 19.000 0.015 0.000 0.830 134 A HN 1.030 nan 8.150 nan 0.000 0.446 135 L N 0.765 122.006 121.223 0.032 0.000 2.280 135 L HA 0.498 4.839 4.340 0.001 0.000 0.287 135 L C -0.549 176.372 176.870 0.086 0.000 1.023 135 L CA -0.355 54.517 54.840 0.054 0.000 0.819 135 L CB 1.054 43.135 42.059 0.036 0.000 1.212 135 L HN 0.205 nan 8.230 nan 0.000 0.420 136 R N 5.019 125.591 120.500 0.119 0.000 2.363 136 R HA 0.530 4.870 4.340 0.001 0.000 0.297 136 R C -1.354 175.066 176.300 0.199 0.000 1.208 136 R CA -0.666 55.528 56.100 0.157 0.000 1.121 136 R CB 1.512 31.922 30.300 0.183 0.000 1.124 136 R HN 0.407 nan 8.270 nan 0.000 0.561 137 V N 2.774 122.813 119.914 0.208 0.000 2.394 137 V HA 0.251 4.371 4.120 0.001 0.000 0.282 137 V C 0.012 176.198 176.094 0.153 0.000 1.031 137 V CA -0.838 61.578 62.300 0.194 0.000 0.881 137 V CB 1.632 33.576 31.823 0.203 0.000 0.982 137 V HN 0.787 nan 8.190 nan 0.000 0.451 138 C N 6.710 126.056 119.300 0.076 0.000 2.355 138 C HA 0.750 5.211 4.460 0.001 0.000 0.332 138 C C 0.432 175.402 174.990 -0.033 0.000 1.255 138 C CA -0.581 58.460 59.018 0.038 0.000 1.792 138 C CB 0.554 28.298 27.740 0.007 0.000 2.300 138 C HN 0.910 nan 8.230 nan 0.000 0.515 139 V N 5.406 125.308 119.914 -0.019 0.000 3.096 139 V HA 0.482 4.602 4.120 0.001 0.000 0.306 139 V C 1.375 177.415 176.094 -0.091 0.000 1.088 139 V CA 0.645 62.909 62.300 -0.061 0.000 1.129 139 V CB -0.060 31.742 31.823 -0.034 0.000 1.014 139 V HN 1.257 nan 8.190 nan 0.000 0.486 140 A N 2.465 125.214 122.820 -0.117 0.000 1.903 140 A HA -0.208 4.112 4.320 0.001 0.000 0.219 140 A C 1.508 179.036 177.584 -0.094 0.000 1.191 140 A CA 2.186 54.144 52.037 -0.131 0.000 0.638 140 A CB -0.920 18.013 19.000 -0.112 0.000 0.823 140 A HN 1.221 nan 8.150 nan 0.000 0.451 141 D N -0.885 119.480 120.400 -0.057 0.000 2.491 141 D HA 0.322 4.963 4.640 0.001 0.000 0.228 141 D C 0.727 177.012 176.300 -0.026 0.000 1.183 141 D CA 0.341 54.316 54.000 -0.043 0.000 0.827 141 D CB -0.902 39.885 40.800 -0.022 0.000 0.989 141 D HN 0.320 nan 8.370 nan 0.000 0.494 142 G N -0.335 108.450 108.800 -0.024 0.000 2.651 142 G HA2 0.004 3.965 3.960 0.001 0.000 0.260 142 G HA3 0.004 3.965 3.960 0.001 0.000 0.260 142 G C -0.159 174.749 174.900 0.013 0.000 1.216 142 G CA -0.506 44.603 45.100 0.014 0.000 0.913 142 G HN 0.375 nan 8.290 nan 0.000 0.535 143 H N 0.971 120.025 119.070 -0.026 0.000 3.034 143 H HA 0.028 4.584 4.556 0.001 0.000 0.324 143 H C -1.297 173.996 175.328 -0.060 0.000 1.015 143 H CA -0.970 55.056 56.048 -0.037 0.000 1.429 143 H CB 1.552 31.296 29.762 -0.030 0.000 1.429 143 H HN 0.056 nan 8.280 nan 0.000 0.585 144 P HA -0.149 nan 4.420 nan 0.000 0.218 144 P C 1.897 179.116 177.300 -0.135 0.000 1.148 144 P CA 0.867 63.805 63.100 -0.270 0.000 0.822 144 P CB 0.235 31.746 31.700 -0.315 0.000 0.784 145 L N -1.664 119.568 121.223 0.014 0.000 2.046 145 L HA -0.173 4.167 4.340 0.001 0.000 0.208 145 L C 2.351 179.168 176.870 -0.088 0.000 1.077 145 L CA 1.043 55.901 54.840 0.029 0.000 0.747 145 L CB -0.812 41.319 42.059 0.120 0.000 0.896 145 L HN 0.002 nan 8.230 nan 0.000 0.432 146 L N -0.168 121.047 121.223 -0.014 0.000 2.056 146 L HA -0.131 4.210 4.340 0.001 0.000 0.207 146 L C 2.637 179.436 176.870 -0.119 0.000 1.078 146 L CA 1.867 56.649 54.840 -0.098 0.000 0.749 146 L CB -0.594 41.481 42.059 0.026 0.000 0.901 146 L HN 0.151 nan 8.230 nan 0.000 0.433 147 A N -1.270 121.500 122.820 -0.084 0.000 1.940 147 A HA -0.278 4.043 4.320 0.001 0.000 0.219 147 A C 2.183 179.693 177.584 -0.124 0.000 1.176 147 A CA 1.847 53.825 52.037 -0.099 0.000 0.631 147 A CB -0.563 18.372 19.000 -0.107 0.000 0.814 147 A HN 0.646 nan 8.150 nan 0.000 0.446 148 Q N -0.924 118.788 119.800 -0.147 0.000 2.170 148 Q HA -0.155 4.185 4.340 0.001 0.000 0.203 148 Q C 2.141 178.022 176.000 -0.198 0.000 0.976 148 Q CA 1.566 57.275 55.803 -0.157 0.000 0.858 148 Q CB -0.106 28.536 28.738 -0.160 0.000 0.907 148 Q HN 0.665 nan 8.270 nan 0.000 0.433 149 R N -0.109 120.202 120.500 -0.315 0.000 2.223 149 R HA 0.204 4.544 4.340 0.001 0.000 0.198 149 R C 0.585 176.778 176.300 -0.178 0.000 0.984 149 R CA 0.172 55.983 56.100 -0.481 0.000 1.018 149 R CB 0.228 29.737 30.300 -1.318 0.000 0.945 149 R HN 0.033 nan 8.270 nan 0.000 0.479 150 A N 2.245 125.033 122.820 -0.054 0.000 2.425 150 A HA 0.008 4.329 4.320 0.001 0.000 0.242 150 A C 0.550 178.188 177.584 0.090 0.000 1.077 150 A CA -0.146 51.946 52.037 0.092 0.000 0.781 150 A CB 0.177 19.206 19.000 0.048 0.000 1.020 150 A HN 0.416 nan 8.150 nan 0.000 0.494 151 N N -0.878 117.906 118.700 0.140 0.000 2.299 151 N HA 0.061 4.801 4.740 0.001 0.000 0.187 151 N C -0.611 175.013 175.510 0.189 0.000 1.099 151 N CA 0.346 53.474 53.050 0.130 0.000 0.867 151 N CB 0.093 38.653 38.487 0.121 0.000 0.974 151 N HN 0.556 nan 8.380 nan 0.000 0.477 152 Y N 0.356 120.672 120.300 0.026 0.000 2.396 152 Y HA 0.548 5.098 4.550 0.001 0.000 0.332 152 Y C -1.584 174.305 175.900 -0.018 0.000 1.034 152 Y CA -1.342 56.761 58.100 0.005 0.000 1.057 152 Y CB 1.769 40.236 38.460 0.012 0.000 1.220 152 Y HN -0.199 nan 8.280 nan 0.000 0.440 153 V N 5.876 125.458 119.914 -0.553 0.000 2.370 153 V HA 0.326 4.447 4.120 0.001 0.000 0.283 153 V C 0.151 175.731 176.094 -0.858 0.000 1.023 153 V CA -0.561 61.430 62.300 -0.516 0.000 0.857 153 V CB 1.530 33.143 31.823 -0.350 0.000 0.985 153 V HN 0.887 nan 8.190 nan 0.000 0.443 154 T N 1.174 115.376 114.554 -0.588 0.000 2.900 154 T HA 0.126 4.476 4.350 0.001 0.000 0.307 154 T C 1.071 175.521 174.700 -0.415 0.000 1.065 154 T CA -0.030 61.778 62.100 -0.487 0.000 1.105 154 T CB 0.574 69.321 68.868 -0.201 0.000 0.979 154 T HN 0.657 nan 8.240 nan 0.000 0.544 155 H N 0.699 119.632 119.070 -0.228 0.000 2.415 155 H HA 0.161 4.718 4.556 0.001 0.000 0.297 155 H C 0.830 176.118 175.328 -0.067 0.000 1.048 155 H CA 0.542 56.533 56.048 -0.095 0.000 1.365 155 H CB 0.224 30.007 29.762 0.035 0.000 1.421 155 H HN 0.442 nan 8.280 nan 0.000 0.533 156 I N 2.426 123.003 120.570 0.012 0.000 2.472 156 I HA 0.052 4.222 4.170 0.001 0.000 0.290 156 I C 0.717 176.815 176.117 -0.032 0.000 1.016 156 I CA -0.389 60.911 61.300 -0.000 0.000 1.348 156 I CB 1.176 39.162 38.000 -0.022 0.000 1.417 156 I HN -0.045 nan 8.210 nan 0.000 0.521 157 K N 2.966 123.366 120.400 -0.000 0.000 2.219 157 K HA 0.279 4.600 4.320 0.001 0.000 0.258 157 K C 0.598 177.232 176.600 0.057 0.000 1.008 157 K CA -0.342 55.960 56.287 0.025 0.000 0.928 157 K CB 0.451 32.979 32.500 0.046 0.000 0.983 157 K HN 0.842 nan 8.250 nan 0.000 0.484 158 G N -0.149 108.674 108.800 0.038 0.000 2.321 158 G HA2 0.270 4.230 3.960 0.001 0.000 0.237 158 G HA3 0.270 4.230 3.960 0.001 0.000 0.237 158 G C 0.901 175.811 174.900 0.017 0.000 1.282 158 G CA 0.277 45.383 45.100 0.011 0.000 0.886 158 G HN 0.786 nan 8.290 nan 0.000 0.528 159 G N 1.405 110.161 108.800 -0.073 0.000 2.179 159 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 159 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 159 G C 0.681 175.342 174.900 -0.397 0.000 0.977 159 G CA 0.726 45.713 45.100 -0.189 0.000 0.641 159 G HN 0.911 nan 8.290 nan 0.000 0.533 160 H N -0.721 118.290 119.070 -0.098 0.000 2.916 160 H HA 0.406 4.963 4.556 0.000 0.000 0.262 160 H C 1.730 176.682 175.328 -0.626 0.000 1.178 160 H CA 0.631 56.495 56.048 -0.308 0.000 1.090 160 H CB 0.966 30.652 29.762 -0.125 0.000 1.657 160 H HN 1.258 nan 8.280 nan 0.000 0.601 161 G N 0.592 109.201 108.800 -0.319 0.000 2.173 161 G HA2 -0.198 3.762 3.960 0.001 0.000 0.142 161 G HA3 -0.198 3.762 3.960 0.001 0.000 0.142 161 G C 1.292 176.111 174.900 -0.135 0.000 1.019 161 G CA 0.163 45.129 45.100 -0.224 0.000 0.699 161 G HN 0.416 nan 8.290 nan 0.000 0.495 162 A N -0.065 122.675 122.820 -0.134 0.000 1.933 162 A HA 0.260 4.580 4.320 0.001 0.000 0.218 162 A C 2.530 180.019 177.584 -0.158 0.000 1.175 162 A CA 2.569 54.523 52.037 -0.139 0.000 0.628 162 A CB -0.360 18.575 19.000 -0.108 0.000 0.814 162 A HN 1.032 nan 8.150 nan 0.000 0.444 163 V N -0.014 119.771 119.914 -0.215 0.000 2.270 163 V HA -0.225 3.895 4.120 0.001 0.000 0.245 163 V C 2.660 178.677 176.094 -0.129 0.000 1.043 163 V CA 2.313 64.453 62.300 -0.268 0.000 1.014 163 V CB -0.768 30.714 31.823 -0.567 0.000 0.645 163 V HN 0.661 nan 8.190 nan 0.000 0.447 164 R N 0.883 121.345 120.500 -0.064 0.000 2.103 164 R HA -0.230 4.110 4.340 0.001 0.000 0.242 164 R C 2.221 178.536 176.300 0.026 0.000 1.142 164 R CA 2.329 58.453 56.100 0.041 0.000 0.960 164 R CB -0.718 29.651 30.300 0.115 0.000 0.858 164 R HN 0.683 nan 8.270 nan 0.000 0.439 165 E N -0.632 119.505 120.200 -0.105 0.000 2.085 165 E HA -0.165 4.185 4.350 0.001 0.000 0.194 165 E C 1.690 178.206 176.600 -0.140 0.000 0.994 165 E CA 1.801 57.996 56.400 -0.342 0.000 0.801 165 E CB -0.004 29.263 29.700 -0.722 0.000 0.743 165 E HN 0.245 nan 8.360 nan 0.000 0.453 166 V N 0.582 120.450 119.914 -0.077 0.000 2.427 166 V HA -0.308 3.812 4.120 0.001 0.000 0.248 166 V C 2.573 178.641 176.094 -0.042 0.000 1.051 166 V CA 1.593 63.860 62.300 -0.055 0.000 1.048 166 V CB -0.490 31.319 31.823 -0.025 0.000 0.666 166 V HN 0.555 nan 8.190 nan 0.000 0.456 167 C N 0.234 119.527 119.300 -0.011 0.000 2.413 167 C HA -0.177 4.284 4.460 0.001 0.000 0.276 167 C C 2.512 177.531 174.990 0.048 0.000 1.248 167 C CA 0.963 59.994 59.018 0.021 0.000 1.742 167 C CB -1.072 26.697 27.740 0.048 0.000 2.017 167 C HN 0.591 nan 8.230 nan 0.000 0.481 168 D N 0.467 120.921 120.400 0.091 0.000 2.144 168 D HA -0.088 4.552 4.640 0.001 0.000 0.200 168 D C 1.925 178.275 176.300 0.082 0.000 0.978 168 D CA 0.759 54.842 54.000 0.139 0.000 0.833 168 D CB -0.530 40.437 40.800 0.279 0.000 0.961 168 D HN 0.369 nan 8.370 nan 0.000 0.470 169 L N 0.812 122.047 121.223 0.022 0.000 2.017 169 L HA -0.119 4.221 4.340 0.001 0.000 0.208 169 L C 2.141 178.978 176.870 -0.054 0.000 1.073 169 L CA 1.376 56.181 54.840 -0.060 0.000 0.745 169 L CB -0.440 41.474 42.059 -0.242 0.000 0.894 169 L HN -0.038 nan 8.230 nan 0.000 0.432 170 I N -0.969 119.573 120.570 -0.047 0.000 2.179 170 I HA -0.344 3.826 4.170 0.001 0.000 0.242 170 I C 2.389 178.502 176.117 -0.006 0.000 1.088 170 I CA 1.547 62.830 61.300 -0.029 0.000 1.357 170 I CB -0.405 37.581 38.000 -0.022 0.000 1.051 170 I HN 0.259 nan 8.210 nan 0.000 0.409 171 L N 0.058 121.288 121.223 0.012 0.000 2.042 171 L HA -0.269 4.071 4.340 0.001 0.000 0.210 171 L C 2.710 179.593 176.870 0.021 0.000 1.076 171 L CA 1.482 56.336 54.840 0.022 0.000 0.749 171 L CB -0.699 41.388 42.059 0.046 0.000 0.893 171 L HN 0.378 nan 8.230 nan 0.000 0.432 172 Q N 0.250 120.062 119.800 0.021 0.000 2.050 172 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 172 Q C 2.309 178.311 176.000 0.003 0.000 0.980 172 Q CA 1.891 57.703 55.803 0.014 0.000 0.840 172 Q CB -0.110 28.635 28.738 0.013 0.000 0.898 172 Q HN 0.514 nan 8.270 nan 0.000 0.424 173 A N 0.991 123.807 122.820 -0.006 0.000 1.978 173 A HA -0.168 4.152 4.320 0.001 0.000 0.220 173 A C 1.920 179.502 177.584 -0.003 0.000 1.170 173 A CA 1.445 53.476 52.037 -0.010 0.000 0.636 173 A CB -0.415 18.572 19.000 -0.022 0.000 0.810 173 A HN 0.380 nan 8.150 nan 0.000 0.448 174 R N -1.329 119.172 120.500 0.001 0.000 2.323 174 R HA 0.012 4.352 4.340 0.001 0.000 0.198 174 R C 0.431 176.736 176.300 0.007 0.000 0.988 174 R CA 0.451 56.553 56.100 0.004 0.000 1.041 174 R CB -0.189 30.113 30.300 0.004 0.000 0.926 174 R HN 0.536 nan 8.270 nan 0.000 0.476 175 N N 1.154 119.860 118.700 0.009 0.000 2.776 175 N HA -0.183 4.557 4.740 0.001 0.000 0.249 175 N C -0.532 174.987 175.510 0.016 0.000 1.111 175 N CA 0.964 54.021 53.050 0.012 0.000 0.711 175 N CB -0.938 37.556 38.487 0.010 0.000 1.065 175 N HN 0.471 nan 8.380 nan 0.000 0.556 176 E N -0.746 119.466 120.200 0.019 0.000 2.501 176 E HA 0.220 4.570 4.350 0.001 0.000 0.201 176 E C -0.496 176.126 176.600 0.036 0.000 1.016 176 E CA -0.167 56.248 56.400 0.025 0.000 0.920 176 E CB 0.620 30.332 29.700 0.021 0.000 1.023 176 E HN 0.239 nan 8.360 nan 0.000 0.474 177 L N 1.494 122.736 121.223 0.033 0.000 2.676 177 L HA 0.278 4.619 4.340 0.001 0.000 0.262 177 L C -1.821 175.062 176.870 0.022 0.000 0.965 177 L CA -0.590 54.272 54.840 0.038 0.000 0.920 177 L CB 1.522 43.611 42.059 0.050 0.000 1.260 177 L HN -0.236 nan 8.230 nan 0.000 0.422 178 D N 2.953 123.366 120.400 0.022 0.000 2.390 178 D HA 0.418 5.059 4.640 0.001 0.000 0.249 178 D C -0.572 175.724 176.300 -0.007 0.000 1.144 178 D CA 0.534 54.544 54.000 0.017 0.000 0.880 178 D CB 1.544 42.364 40.800 0.033 0.000 1.182 178 D HN 0.229 nan 8.370 nan 0.000 0.451 179 V N 3.941 123.837 119.914 -0.029 0.000 2.409 179 V HA 0.188 4.309 4.120 0.001 0.000 0.290 179 V C 0.047 176.081 176.094 -0.101 0.000 1.017 179 V CA -0.889 61.343 62.300 -0.115 0.000 0.841 179 V CB 1.022 32.776 31.823 -0.114 0.000 1.003 179 V HN 0.632 nan 8.190 nan 0.000 0.426 180 H N 0.000 119.061 119.070 -0.015 0.000 2.539 180 H HA 0.000 4.556 4.556 0.001 0.000 0.296 180 H CA 0.000 56.041 56.048 -0.013 0.000 1.023 180 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496